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164861-52-3 molecular structure
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[(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium pentafluoro-λ5-phosphane fluoride

ChemBase ID: 296160
Molecular Formular: C12H16F6N5O2P
Molecular Mass: 407.2519202
Monoisotopic Mass: 407.09458073
SMILES and InChIs

SMILES:
CN(C)C(=[N+](C)C)On1c(=O)c2ccccc2nn1.[F-].FP(F)(F)(F)F
Canonical SMILES:
FP(F)(F)(F)F.CN(C(=[N+](C)C)On1nnc2c(c1=O)cccc2)C.[F-]
InChI:
InChI=1S/C12H16N5O2.F5P.FH/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;1-6(2,3,4)5;/h5-8H,1-4H3;;1H/q+1;;/p-1
InChIKey:
MRNYDPZBCOXIGX-UHFFFAOYSA-M

Cite this record

CBID:296160 http://www.chembase.cn/molecule-296160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium pentafluoro-λ5-phosphane fluoride
IUPAC Traditional name
[(dimethylamino)[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium phosphorus pentafluoride fluoride
Synonyms
HDBTU
O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate
N,N,N',N'-Tetramethyl-O-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)uronium hexafluorophosphate
O-(3,4-二氢-4-氧-1,2,3-苯并三氮唑-3-基)-N,N,N',N'-四甲基脲六氟磷酸酯
CAS Number
164861-52-3
MDL Number
MFCD08274616
PubChem SID
180681691
PubChem CID
57416857

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 57416857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0882266  LogD (pH = 7.4) -1.0882266 
Log P -1.0882266  Molar Refractivity 86.0307 cm3
Polarizability 26.201859 Å3 Polar Surface Area 60.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 140°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
94% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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